N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide

C12H13BrN2OS — CID 107583687

IUPACN-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2(C(N)=S)CC2)c1
InChIInChI=1S/C12H13BrN2OS/c1-7-4-8(13)6-9(5-7)15-11(16)12(2-3-12)10(14)17/h4-6H,2-3H2,1H3,(H2,14,17)(H,15,16)
InChIKeyGCBSSPIWJCMZDT-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.76
Rot. Bonds3

About N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide

N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide (PubChem CID 107583687) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
PubChem CID107583687
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC NameN-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2(C(N)=S)CC2)c1
InChIInChI=1S/C12H13BrN2OS/c1-7-4-8(13)6-9(5-7)15-11(16)12(2-3-12)10(14)17/h4-6H,2-3H2,1H3,(H2,14,17)(H,15,16)
InChIKeyGCBSSPIWJCMZDT-UHFFFAOYSA-N
XLogP2.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
1-carbamothioyl-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80591867
1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
CID 80590029
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide
CID 107583475
N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80590582
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107577182
1-N'-(3,5-dichlorophenyl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981521
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
1-N-(3-bromophenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980810
N-(5-bromo-2-methoxyphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80588952
N-(3-bromo-5-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 107583609

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide (CID 107583687) is N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide is Cc1cc(Br)cc(NC(=O)C2(C(N)=S)CC2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
The InChIKey is GCBSSPIWJCMZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-7-4-8(13)6-9(5-7)15-11(16)12(2-3-12)10(14)17/h4-6H,2-3H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide?
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide has a molecular weight of 313.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide is sourced from PubChem (CID 107583687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).